1-[3-(3-chloropropyl)-4-fluorophenyl]triazole

C11H11ClFN3 — CID 174934410

IUPAC1-[3-(3-chloropropyl)-4-fluorophenyl]triazole
SMILESFc1ccc(-n2ccnn2)cc1CCCCl
InChIInChI=1S/C11H11ClFN3/c12-5-1-2-9-8-10(3-4-11(9)13)16-7-6-14-15-16/h3-4,6-8H,1-2,5H2
InChIKeyUJPWWQFBZZLBCC-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.58
Rot. Bonds4

About 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole

1-[3-(3-chloropropyl)-4-fluorophenyl]triazole (PubChem CID 174934410) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole.

Molecular Properties

Compound Name1-[3-(3-chloropropyl)-4-fluorophenyl]triazole
PubChem CID174934410
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name1-[3-(3-chloropropyl)-4-fluorophenyl]triazole
SMILESFc1ccc(-n2ccnn2)cc1CCCCl
InChIInChI=1S/C11H11ClFN3/c12-5-1-2-9-8-10(3-4-11(9)13)16-7-6-14-15-16/h3-4,6-8H,1-2,5H2
InChIKeyUJPWWQFBZZLBCC-UHFFFAOYSA-N
XLogP2.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole?
The IUPAC name of 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole (CID 174934410) is 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole.
What is the SMILES notation for 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole?
The canonical SMILES for 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole is Fc1ccc(-n2ccnn2)cc1CCCCl.
What is the InChIKey of 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole?
The InChIKey is UJPWWQFBZZLBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c12-5-1-2-9-8-10(3-4-11(9)13)16-7-6-14-15-16/h3-4,6-8H,1-2,5H2.
What are the key properties of 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole?
1-[3-(3-chloropropyl)-4-fluorophenyl]triazole has a molecular weight of 239.68 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloropropyl)-4-fluorophenyl]triazole is sourced from PubChem (CID 174934410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).